6-[(2,3-difluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propyl-4H-3,1-benzothiazine

C21H23F2NO2S2 — CID 160631422

IUPAC6-[(2,3-difluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propyl-4H-3,1-benzothiazine
SMILESC=C1SCc2cc(CS(=O)(=O)Cc3ccc(C)c(F)c3F)ccc2N1CCC
InChIInChI=1S/C21H23F2NO2S2/c1-4-9-24-15(3)27-11-18-10-16(6-8-19(18)24)12-28(25,26)13-17-7-5-14(2)20(22)21(17)23/h5-8,10H,3-4,9,11-13H2,1-2H3
InChIKeyNLWBSMPQEIRRPF-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.32
Rot. Bonds6

About 6-[(2,3-difluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propyl-4H-3,1-benzothiazine

6-[(2,3-difluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propyl-4H-3,1-benzothiazine (PubChem CID 160631422) has the molecular formula C21H23F2NO2S2 and a molecular weight of 423.55 g/mol. Its IUPAC name is 6-[(2,3-difluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propyl-4H-3,1-benzothiazine.

Molecular Properties

Compound Name6-[(2,3-difluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propyl-4H-3,1-benzothiazine
PubChem CID160631422
Molecular FormulaC21H23F2NO2S2
Molecular Weight423.55 g/mol
Exact Mass423.11
IUPAC Name6-[(2,3-difluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propyl-4H-3,1-benzothiazine
SMILESC=C1SCc2cc(CS(=O)(=O)Cc3ccc(C)c(F)c3F)ccc2N1CCC
InChIInChI=1S/C21H23F2NO2S2/c1-4-9-24-15(3)27-11-18-10-16(6-8-19(18)24)12-28(25,26)13-17-7-5-14(2)20(22)21(17)23/h5-8,10H,3-4,9,11-13H2,1-2H3
InChIKeyNLWBSMPQEIRRPF-UHFFFAOYSA-N
XLogP5.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-fluoro-4-methylphenyl)methylsulfonylmethyl]-1-propyl-3,4-dihydroquinazolin-2-one
CID 159705458
6-[(3-fluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propylquinazoline
CID 159703097
1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one
CID 159745597
6-[[(2,3-difluoro-4-methylphenyl)methyl-hydroxyamino]sulfanylamino]-1-propyl-3,4-dihydroquinolin-2-one
CID 135192173
5-(ethylsulfonylmethyl)-2-methylaniline
CID 117221652
6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one
CID 158026793
bis(1-benzyl-6-[(4-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one);1-butyl-6-[(2-fluorophenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one;1-ethyl-6-[(4-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one;1-methyl-6-[(4-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one;6-[(4-methylphenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinolin-2-one;6-[(4-methylphenyl)methylsulfonylmethyl]-1-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-phenylethylsulfonylmethyl)-1-propyl-3,4-dihydroquinolin-2-one
CID 159002543
2-fluoro-1-methyl-3-(propylsulfonylmethyl)benzene
CID 18337029
N-(2-oxo-1-propyl-3,4-dihydroquinazolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide
CID 137386014
1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide
CID 135192185
1-(4-tert-butylphenyl)-N-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]methanesulfonamide
CID 138673310
[4-methyl-2-methylidene-1-propyl-6-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylsulfonylmethyl]-4H-3,1-benzoxazin-8-yl]methanol
CID 158701693

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-difluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propyl-4H-3,1-benzothiazine?
The IUPAC name of 6-[(2,3-difluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propyl-4H-3,1-benzothiazine (CID 160631422) is 6-[(2,3-difluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propyl-4H-3,1-benzothiazine.
What is the SMILES notation for 6-[(2,3-difluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propyl-4H-3,1-benzothiazine?
The canonical SMILES for 6-[(2,3-difluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propyl-4H-3,1-benzothiazine is C=C1SCc2cc(CS(=O)(=O)Cc3ccc(C)c(F)c3F)ccc2N1CCC.
What is the InChIKey of 6-[(2,3-difluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propyl-4H-3,1-benzothiazine?
The InChIKey is NLWBSMPQEIRRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO2S2/c1-4-9-24-15(3)27-11-18-10-16(6-8-19(18)24)12-28(25,26)13-17-7-5-14(2)20(22)21(17)23/h5-8,10H,3-4,9,11-13H2,1-2H3.
What are the key properties of 6-[(2,3-difluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propyl-4H-3,1-benzothiazine?
6-[(2,3-difluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propyl-4H-3,1-benzothiazine has a molecular weight of 423.55 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-difluoro-4-methylphenyl)methylsulfonylmethyl]-2-methylidene-1-propyl-4H-3,1-benzothiazine is sourced from PubChem (CID 160631422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).